N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine

C28H36N6S — CID 155226031

IUPACN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCSC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-35-14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3
InChIKeyITAAKYSPPJSDKY-UHFFFAOYSA-N
MW488.71 g/mol
LogP6.13
Rot. Bonds5

About N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine

N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine (PubChem CID 155226031) has the molecular formula C28H36N6S and a molecular weight of 488.71 g/mol. Its IUPAC name is N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine
PubChem CID155226031
Molecular FormulaC28H36N6S
Molecular Weight488.71 g/mol
Exact Mass488.27
IUPAC NameN-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NC5CCSC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H36N6S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-35-14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3
InChIKeyITAAKYSPPJSDKY-UHFFFAOYSA-N
XLogP6.13
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine with MolForge

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Related Compounds

3-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]propanenitrile
CID 138686610
6-[5-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 138686873
N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-N-methylacetamide
CID 138686257
[3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclobutyl]urea
CID 166008783
1-[[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 138687032
N-cyclobutyl-1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-amine
CID 138686272
3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-2λ6-thia-6-azaspiro[3.3]heptane 2,2-dioxide
CID 155753197
3-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]-1,3-thiazinane 1,1-dioxide
CID 138725351
7,8-dimethyl-6-[5-[1-(2-methylsulfonylethyl)piperidin-4-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 138686650
2-(dimethylamino)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-1-yl]ethanone
CID 138686986
3-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-(2-methylsulfonylethyl)cyclobutan-1-amine
CID 138686377
4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-(nitromethyl)cyclohexan-1-ol
CID 138686926

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine?
The IUPAC name of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine (CID 155226031) is N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine.
What is the SMILES notation for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine?
The canonical SMILES for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NC5CCSC5)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine?
The InChIKey is ITAAKYSPPJSDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6S/c1-16(2)25-26(22-13-34-28(29-15-30-34)18(4)17(22)3)33-24-10-9-23(32-27(24)25)19-5-7-20(8-6-19)31-21-11-12-35-14-21/h9-10,13,15-16,19-21,31,33H,5-8,11-12,14H2,1-4H3.
What are the key properties of N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine?
N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine has a molecular weight of 488.71 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]thiolan-3-amine is sourced from PubChem (CID 155226031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).